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Crystal structure prediction of (quasi-)two-dimensional lead halide perovskites

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Title: Crystal structure prediction of (quasi-)two-dimensional lead halide perovskites
Authors: Ovčar, Juraj, Grisanti, Luca, Mladineo, Bruno, Djurišić, Aleksandra B., Popović, Jasminka, Lončarić, Ivor
Publication Year: 2022
Collection: Condensed Matter
Subject Terms: Condensed Matter - Materials Science
More Details: Two-dimensional lead halide perovskites are promising materials for optoelectronics due to the tunability of their properties with the number of lead halide layers and the choice of an organic spacer. Physical understanding for the rational design of materials primarily requires knowledge of crystal structure. 2D lead halide perovskites are usually prepared in the form of films complicating the experimental determination of structure. To enable theoretical studies of experimentally unresolvable structures as well as high-throughput virtual screening, we present an algorithm for crystal structure prediction of lead halide perovskites. Using automatically prepared classical potential we show that our algorithm enables fast access to a structure that can be used for further first-principles studies.
Document Type: Working Paper
DOI: 10.1103/PhysRevB.107.174109
Access URL: http://arxiv.org/abs/2204.09763
Accession Number: edsarx.2204.09763
Database: arXiv
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  Data: <searchLink fieldCode="AR" term="%22Ovčar%2C+Juraj%22">Ovčar, Juraj</searchLink><br /><searchLink fieldCode="AR" term="%22Grisanti%2C+Luca%22">Grisanti, Luca</searchLink><br /><searchLink fieldCode="AR" term="%22Mladineo%2C+Bruno%22">Mladineo, Bruno</searchLink><br /><searchLink fieldCode="AR" term="%22Djurišić%2C+Aleksandra+B%2E%22">Djurišić, Aleksandra B.</searchLink><br /><searchLink fieldCode="AR" term="%22Popović%2C+Jasminka%22">Popović, Jasminka</searchLink><br /><searchLink fieldCode="AR" term="%22Lončarić%2C+Ivor%22">Lončarić, Ivor</searchLink>
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  Data: Two-dimensional lead halide perovskites are promising materials for optoelectronics due to the tunability of their properties with the number of lead halide layers and the choice of an organic spacer. Physical understanding for the rational design of materials primarily requires knowledge of crystal structure. 2D lead halide perovskites are usually prepared in the form of films complicating the experimental determination of structure. To enable theoretical studies of experimentally unresolvable structures as well as high-throughput virtual screening, we present an algorithm for crystal structure prediction of lead halide perovskites. Using automatically prepared classical potential we show that our algorithm enables fast access to a structure that can be used for further first-principles studies.
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